CID 209774

3,5-pyrazolidinedione, 4-(2-(p-tert-butylbenzoyl)ethyl)-1,2-diphenyl-

Structural Information

Molecular Formula
C28H28N2O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CCC2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H28N2O3/c1-28(2,3)21-16-14-20(15-17-21)25(31)19-18-24-26(32)29(22-10-6-4-7-11-22)30(27(24)33)23-12-8-5-9-13-23/h4-17,24H,18-19H2,1-3H3
InChIKey
JENNKFOWFAHJFA-UHFFFAOYSA-N
Compound name
4-[3-(4-tert-butylphenyl)-3-oxopropyl]-1,2-diphenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.21 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.21728 210.4
[M+Na]+ 463.19922 216.0
[M-H]- 439.20272 220.3
[M+NH4]+ 458.24382 217.9
[M+K]+ 479.17316 209.5
[M+H-H2O]+ 423.20726 199.0
[M+HCOO]- 485.20820 226.0
[M+CH3COO]- 499.22385 231.7
[M+Na-2H]- 461.18467 207.3
[M]+ 440.20945 210.5
[M]- 440.21055 210.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.